ChemSpider 2D Image | [4-(3-Chlorophenyl)-1-piperazinyl](tetrahydro-2-furanyl)methanone | C15H19ClN2O2

[4-(3-Chlorophenyl)-1-piperazinyl](tetrahydro-2-furanyl)methanone

  • Molecular FormulaC15H19ClN2O2
  • Average mass294.777 Da
  • Monoisotopic mass294.113495 Da
  • ChemSpider ID3429881

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[4-(3-Chlorophenyl)-1-piperazinyl](tetrahydro-2-furanyl)methanone [ACD/IUPAC Name]
[4-(3-Chlorophényl)-1-pipérazinyl](tétrahydro-2-furanyl)méthanone [French] [ACD/IUPAC Name]
[4-(3-Chlorphenyl)-1-piperazinyl](tetrahydro-2-furanyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(3-chlorophenyl)-1-piperazinyl](tetrahydro-2-furanyl)- [ACD/Index Name]
[4-(3-chlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
[4-(3-chlorophenyl)piperazin-1-yl](tetrahydrofuran-2-yl)methanone
[4-(3-Chloro-phenyl)-piperazin-1-yl]-(tetrahydro-furan-2-yl)-methanone
1-(3-chlorophenyl)-4-(oxolan-2-ylcarbonyl)piperazine
1-(3-CHLOROPHENYL)-4-(OXOLANE-2-CARBONYL)PIPERAZINE
1-(3-chlorophenyl)-4-(tetrahydro-2-furanylcarbonyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11988104 [DBID]
BIM-0028392.P001 [DBID]
CBMicro_028477 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 496.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.8±28.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 77.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.83
    ACD/KOC (pH 5.5): 251.33
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.84
    ACD/KOC (pH 7.4): 251.40
    Polar Surface Area: 33 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 231.8±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-007  (Modified Grain method)
    Subcooled liquid VP: 6.21E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  118.7
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17154 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.019E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -11.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0823
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0235  (months      )
   Biowin4 (Primary Survey Model) :   3.1648  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0680
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6485
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000828 Pa (6.21E-006 mm Hg)
  Log Koa (Koawin est  ): 13.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  6.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.7965 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  282.9
      Log Koc:  2.452 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.144 (BCF = 13.92)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.569E+009  hours   (1.904E+008 days)
    Half-Life from Model Lake : 4.985E+010  hours   (2.077E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53e-006       1.55         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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